Subject: semi-empirical parameter table

From: Paul Winget <[email-masked]>
Date: Mon, 4 Mar 2002 14:27:05 +0100 (MET)

Colleagues,

I would like to compile a table of various semiempirical methods and the
parameters associated with them.  While there are some differences in the
formulation of these methods, I would still find such a comparison
useful.  Is anybody aware of such a compilation ?  (An example is at
the end of the message) The original publications list these parameters,
however, I would find it quite tedious (and error prone) to manually
reproduce the data.  Parsing the parameter files of various software
packages is also possible, although it is not a trivial process (at least
for me).

I appreciate your help/comments in this matter.  Replies will be
summarized.

Paul Winget

For example:
-----------------------------------------------------------
Element Parameter    MNDO        AM1         PM3
-----------------------------------------------------------
H       U_ss (eV)    -11.906     -11.396     -16.073
H       Zeta_s(au)     1.332       1.188       0.968
...

====
Paul Winget

[email-masked]
http://www.ccc.uni-erlangen.de/clark/winget/index.html
Phone:  +49 9131 85-26583
Fax: +49 9131 85-26565